PC-Compounds ::= {
  {
    id {
      id cid 5460291
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10
      },
      aid2 {
        6,
        16,
        7,
        18,
        8,
        19,
        9,
        20,
        10,
        7,
        8,
        11,
        9,
        12,
        10,
        13,
        14,
        15,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 6,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 6,
        below 13,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
            x {
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              { -15749, 10, -4 },
              { 13526, 10, -4 },
              { -36482, 10, -4 },
              { 34934, 10, -4 },
              { 457, 10, -4 },
              { -12912, 10, -4 },
              { 12519, 10, -4 },
              { -24538, 10, -4 },
              { 25532, 10, -4 },
              { -236, 10, -4 },
              { -12431, 10, -4 },
              { 11204, 10, -4 },
              { -23006, 10, -4 },
              { -26083, 10, -4 },
              { 3686, 10, -4 },
              { 26174, 10, -4 },
              { -16233, 10, -4 },
              { 20433, 10, -4 },
              { -37763, 10, -4 }
            },
            y {
              { -15965, 10, -4 },
              { 14744, 10, -4 },
              { 8258, 10, -4 },
              { -154, 10, -3 },
              { -3075, 10, -4 },
              { -3244, 10, -4 },
              { 2357, 10, -4 },
              { 5906, 10, -4 },
              { -725, 10, -3 },
              { -191, 10, -4 },
              { -5, 10, -1 },
              { 4402, 10, -4 },
              { 15533, 10, -4 },
              { -16899, 10, -4 },
              { -8931, 10, -4 },
              { -14506, 10, -4 },
              { -19, 10, -2 },
              { 13052, 10, -4 },
              { 14971, 10, -4 },
              { 7054, 10, -4 }
            },
            z {
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              { -5591, 10, -4 },
              { 12317, 10, -4 },
              { 3592, 10, -4 },
              { 864, 10, -4 },
              { -4194, 10, -4 },
              { 9, 10, -2 },
              { -1654, 10, -4 },
              { -1657, 10, -4 },
              { -6475, 10, -4 },
              { -15002, 10, -4 },
              { 11658, 10, -4 },
              { -6705, 10, -4 },
              { 3254, 10, -4 },
              { -12366, 10, -4 },
              { 11465, 10, -4 },
              { -17361, 10, -4 },
              { -15155, 10, -4 },
              { 13663, 10, -4 },
              { -776, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0053514300000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45695, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 331309, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 109, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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          }
        }
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "16 0.4",
          "17 0.06",
          "18 0.4",
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          "6 0.28",
          "7 0.28",
          "8 0.34",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
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        },
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor"
        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}